CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9910_p0 (4531)

Formula C₂₉H₂₈N₄

MW 432.57

InChIKey VUMZOPMHFVDIMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 6.2434

PSA 47.71

MR 140.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.70781

PM7_Total_Energy_ev -4683.35445

PM7_Electronic_Energy_ev -45590.99442

PM7_Dipole_Debye 3.25328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 447.65

PM7_COSMO_Volue_cubic_ang 533.68

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.612984783194183

OPENEYE_Name (2~{R},3~{E},5~{S},12~{b}~{S})-3-ethylidene-2-(9~{H}-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizine

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)CC4C(=CC)CN5CCc6c7ccccc7[nH]c6C5C4

Canonical_SMILES C/C=C1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1)[nH]c1c3cccc1

InChI 1/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3

InChI_3D 1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1

AuxInfo 1/0/N:28,21,1,2,3,4,5,6,7,8,9,22,10,25,29,24,23,20,27,11,12,13,14,15,16,19,26,17,18,30,31,32,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6;s9s11;s12;d7s11;d8s12;d13;d14;s17;;w20;s14;s20;;s22;s18s24;s20s24;s21;s19s27;s10d19;s15s17;s16s18;s23s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s31;s32;/rC:-2.0451,6.8474,0;-6.1086,-2.5318,0;-1.0622,6.6119,0;-6.1103,-1.5144,0;-2.7347,6.1191,0;-5.2332,-3.0344,0;-.7795,5.6458,0;-5.232,-1.0097,0;-3.9621,4.122,0;-4.3016,3.1759,0;-2.4514,5.1587,0;-4.3605,-2.5303,0;-2.975,4.3009,0;-2.6094,-2.5281,0;-1.4734,4.9192,0;-4.3573,-1.5169,0;-2.3261,3.5329,0;-2.6075,-1.5147,0;-2.6618,2.5909,0;;.8633,.5048,0;-1.7342,-3.0343,0;.0037,-1.0053,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;-.8777,.4982,0;1.732,.0095,0;-2.013,1.8299,0;-3.6464,2.4083,0;-1.3944,3.9171,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.1875,7.3267,0;-6.5411,-2.7827,0;-.7175,6.9741,0;-6.5433,-1.2643,0;-3.2209,6.2359,0;-5.2325,-3.5344,0;-.2937,5.5275,0;-5.231,-.5097,0;-4.2853,4.5035,0;-4.7934,3.0858,0;.8605,1.0048,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.4958,-.9167,0;.1764,-1.4745,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;-.5592,.8836,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-1.6325,2.1543,0;-2.3935,1.5056,0;-.9683,3.6555,0;-3.4911,-.5017,0;

Duplicates ChEBI9910_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.sdf

Formula	C₂₉H₂₈N₄
MW	432.57
InChIKey	VUMZOPMHFVDIMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	6.2434
PSA	47.71
MR	140.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.70781
PM7_Total_Energy_ev	-4683.35445
PM7_Electronic_Energy_ev	-45590.99442
PM7_Dipole_Debye	3.25328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	447.65
PM7_COSMO_Volue_cubic_ang	533.68
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.612984783194183
OPENEYE_Name	(2~{R},3~{E},5~{S},12~{b}~{S})-3-ethylidene-2-(9~{H}-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizine
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CC4C(=CC)CN5CCc6c7ccccc7[nH]c6C5C4
Canonical_SMILES	C/C=C1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1)[nH]c1c3cccc1
InChI	1/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3
InChI_3D	1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1
AuxInfo	1/0/N:28,21,1,2,3,4,5,6,7,8,9,22,10,25,29,24,23,20,27,11,12,13,14,15,16,19,26,17,18,30,31,32,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6;s9s11;s12;d7s11;d8s12;d13;d14;s17;;w20;s14;s20;;s22;s18s24;s20s24;s21;s19s27;s10d19;s15s17;s16s18;s23s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s31;s32;/rC:-2.0451,6.8474,0;-6.1086,-2.5318,0;-1.0622,6.6119,0;-6.1103,-1.5144,0;-2.7347,6.1191,0;-5.2332,-3.0344,0;-.7795,5.6458,0;-5.232,-1.0097,0;-3.9621,4.122,0;-4.3016,3.1759,0;-2.4514,5.1587,0;-4.3605,-2.5303,0;-2.975,4.3009,0;-2.6094,-2.5281,0;-1.4734,4.9192,0;-4.3573,-1.5169,0;-2.3261,3.5329,0;-2.6075,-1.5147,0;-2.6618,2.5909,0;;.8633,.5048,0;-1.7342,-3.0343,0;.0037,-1.0053,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;-.8777,.4982,0;1.732,.0095,0;-2.013,1.8299,0;-3.6464,2.4083,0;-1.3944,3.9171,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.1875,7.3267,0;-6.5411,-2.7827,0;-.7175,6.9741,0;-6.5433,-1.2643,0;-3.2209,6.2359,0;-5.2325,-3.5344,0;-.2937,5.5275,0;-5.231,-.5097,0;-4.2853,4.5035,0;-4.7934,3.0858,0;.8605,1.0048,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.4958,-.9167,0;.1764,-1.4745,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;-.5592,.8836,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-1.6325,2.1543,0;-2.3935,1.5056,0;-.9683,3.6555,0;-3.4911,-.5017,0;
Duplicates	ChEBI9910_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9910_p0.sdf